GENERAL INFO

Title: 000026888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -248.154930729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0712 -0.5098 -0.0127 1.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4769 -33.8515 -31.2022 -1.2383 -0.1259 -0.0881

JOB |

Energies

Energy Value Units
SCF Done: -248.154935862 Eh
Zero-point correction 0.099274 Eh
Thermal correction to Energy 0.105628 Eh
Thermal correction to Enthalpy 0.106572 Eh
Thermal correction to Gibbs Free Energy 0.069562 Eh
Sum of electronic and zero-point Energies -248.055662 Eh
Sum of electronic and thermal Energies -248.049308 Eh
Sum of electronic and thermal Enthalpies -248.048363 Eh
Sum of electronic and thermal Free Energies -248.085374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0988 -0.4475 -0.0047 1.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6426 -33.6954 -31.2003 -1.8493 -0.0017 -0.0022

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